lactofen_CONF75_octanol

Title:	lactofen_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363163
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF75_octanol
Cl	-0.775421	1.431649	2.530541
F	-5.385649	1.086402	-1.757703
F	-4.888934	-0.473933	-0.364729
F	-5.773546	1.351577	0.342457
O	2.405195	-1.989971	0.070146
O	0.237366	3.021582	0.270388
O	-0.117365	-2.358314	-0.056472
O	2.006342	-1.502799	-2.082843
O	0.006582	-4.548223	-0.519142
O	4.858215	-0.954708	-0.970021
O	5.955466	0.656091	-0.100124
N	4.923705	0.140727	-0.456251
C	2.475989	0.246223	-0.536265
C	2.029973	-3.353899	-0.115518
C	1.344641	2.271184	0.074153
C	3.688888	0.864118	-0.262316
C	1.299885	0.959085	-0.379762
C	2.563012	2.885585	0.349258
C	2.310901	-1.177641	-0.969228
C	-0.997624	2.477396	0.057869
C	3.733749	2.182094	0.175289
C	-3.529016	1.440571	-0.349997
C	2.512456	-4.124188	1.098679
C	-1.609192	1.720381	1.053402
C	-1.654112	2.714631	-1.134345
C	0.521388	-3.489270	-0.265018
C	-2.874618	1.201853	0.853580
C	-2.924488	2.199960	-1.340518
C	-4.895766	0.854904	-0.539014
C	-1.556424	-2.329096	-0.114274
C	-2.157014	-2.613212	1.240759
H	2.493915	-3.761138	-1.017984
H	0.357563	0.477463	-0.606593
H	2.588945	3.910970	0.692913
H	4.678273	2.666349	0.377812
H	3.592622	-4.022285	1.199854
H	2.288411	-5.182460	0.977854
H	2.038850	-3.772168	2.015424
H	-1.170868	3.304990	-1.901846
H	-3.337259	0.614267	1.636487
H	-3.419246	2.398581	-2.280614
H	-1.919690	-3.023817	-0.871983
H	-1.795878	-1.318922	-0.443179
H	-3.240269	-2.502571	1.182773
H	-1.788669	-1.915390	1.993498
H	-1.945371	-3.628968	1.575903

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.720605
F2	C29	1.333709
F3	C29	1.340235
F4	C29	1.339467
O5	C14	1.426731
O5	C19	1.322524
O6	C15	1.351911
O6	C20	1.366200
O7	C30	1.440516
O7	C26	1.315507
O8	C19	1.199426
O9	C26	1.204569
O10	N12	1.211704
O11	N12	1.207045
N12	C16	1.444188
C13	C16	1.388512
C13	C17	1.384155
C13	C19	1.497364
C14	C23	1.516710
C14	C26	1.522007
C14	H32	1.093403
C15	C18	1.391977
C15	C17	1.389117
C16	C21	1.389450
C17	H33	1.082304
C18	C21	1.376877
C18	H34	1.081751
C20	C24	1.392183
C20	C25	1.381532
C21	H35	1.080576
C22	C29	1.498913
C22	C27	1.390619
C22	C28	1.386816
C23	H36	1.089669
C23	H38	1.090249
C23	H37	1.088455
C24	C27	1.382065
C25	C28	1.386091
C25	H39	1.082177
C27	H40	1.082699
C28	H41	1.080748
C30	H43	1.089022
C30	H42	1.090285
C30	C31	1.509154
C31	H45	1.090527
C31	H46	1.090355
C31	H44	1.090433

Solvation input


CPCM Dielectric	-0.03805826Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.26415219	Eh
Nuclear Repulsion	3460.61589899	Eh
Electronic Energy	-5534.88005118	Eh
One Electron Energy	-9732.96738234	Eh
Two Electron Energy	4198.08733116	Eh
Potential Energy	-4141.80263836	Eh
Kinetic Energy	2067.53848617	Eh
Virial Ratio	2.00325298
Dispersion correction	-0.027991535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.94756	-17.54578	-1.59822
y	-18.86536	21.20824	2.34287
z	2.74184	-1.68711	1.05473
μ [Debye]			7.69112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26415219	Eh
Final Single Point Energy	-2074.29214372
CPCM Dielectric	-0.03805826	Eh
Nuclear Repulsion	3460.61589899	Eh
Dispersion correction	-0.027991535	Eh

Report data

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